3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide

C25H23FN6O2 — CID 166595847

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCCC(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C25H23FN6O2/c1-15-3-8-19(17-9-12-32-20(13-17)30-24(28)31-32)22(26)21(15)23(33)29-11-10-25(2,34)18-6-4-16(14-27)5-7-18/h3-9,12-13,34H,10-11H2,1-2H3,(H2,28,31)(H,29,33)
InChIKeyQGNBGHSJBKSEAE-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.33
Rot. Bonds6

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide (PubChem CID 166595847) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide
PubChem CID166595847
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCCC(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C25H23FN6O2/c1-15-3-8-19(17-9-12-32-20(13-17)30-24(28)31-32)22(26)21(15)23(33)29-11-10-25(2,34)18-6-4-16(14-27)5-7-18/h3-9,12-13,34H,10-11H2,1-2H3,(H2,28,31)(H,29,33)
InChIKeyQGNBGHSJBKSEAE-UHFFFAOYSA-N
XLogP3.33
TPSA129.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide (CID 166595847) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide.
What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide is Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCCC(C)(O)c1ccc(C#N)cc1.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide?
The InChIKey is QGNBGHSJBKSEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-15-3-8-19(17-9-12-32-20(13-17)30-24(28)31-32)22(26)21(15)23(33)29-11-10-25(2,34)18-6-4-16(14-27)5-7-18/h3-9,12-13,34H,10-11H2,1-2H3,(H2,28,31)(H,29,33).
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide has a molecular weight of 458.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(4-cyanophenyl)-3-hydroxybutyl]-2-fluoro-6-methylbenzamide is sourced from PubChem (CID 166595847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).